QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bjnagare on November 1, 2009, 17:19

Title: passivation of Carbon
Post by: bjnagare on November 1, 2009, 17:19

Dear ATK users,

I am interested to study the electronic properties of Atomic Carbon Chain where left and right electrodes are graphene ribbon. I have following questions;

i. Is it necessary to passivate the inner zigzag  edges of graphene ribbon from both side of electrodes (left and right)

ii. As reported in the ref. of Joachain et.al, carbon chains ( connected by single c-c bond),  Is it this carbon chain is chemically stable (as C has four valence, so there are dangling bonds in the carbon chain). Is it necessary or not to passivate the carbon chain.

Thanks in advance,

Nagare

Title: Re: passivation of Carbon
Post by: zh on November 2, 2009, 01:23

The passivation of H could change the electronic structure of graphene ribbon and the C-C chain. Since you are wondering whether the dangling C atoms are passivated by H, you had better first do a comparison the systems (i.e.,graphene ribbon and the C-C chain) with and without H passivation.